Understanding catalysed growth of single-wall carbon nanotubes Conference Paper uri icon


  • Classical molecular dynamics simulations using a reactive force field, which allows simulation of bond-breaking and bond-forming, are carried out to investigate the several stages of a catalysed synthesis process of single-wall carbon nanotubes. The simulations assume instantaneous catalysis of a precursor gas on the surface of metallic nanoclusters, illustrating how carbon atoms dissolve in the metal cluster and then precipitate on its surface, evolving into various carbon structures, finally forming a cap which eventually grows to a single-wall nanotube. The results are discussed in the context of experimental synthesis results.

author list (cited authors)

  • Zhao, J., Martinez-Limia, A., & Balbuena, P. B.

citation count

  • 73

publication date

  • June 2005